4-Nitro-o-anisic acid

HCID 75776

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Basic information

CAS: 2597-56-0
Standard SMILES: COc1cc([N+](=O)[O-])ccc1C(=O)O
InChIKey: KPJXEWJRJKEOCD-UHFFFAOYSA-N
Molecular formula: C8H7NO5
Average molar mass: 197.14 g/mol
Monoisotopic mass: 197.03242232

Names & identifiers

Preferred name: 4-Nitro-o-anisic acid
IUPAC: 2-methoxy-4-nitrobenzoic acid
English name: 2-Methoxy-4-nitrobenzoic acid
Molecular formula: C8H7NO5
Molecular weight: 197.14

Names & synonyms

2-Methoxy-4-nitrobenzoic acid2597-56-04-Nitro-o-anisic acid4-Nitro-2-methoxybenzoic acidBenzoic acid, 2-methoxy-4-nitro-EINECS 219-998-6A9NZE47P3Mnsc 229300NSC-229300DTXSID20180636RefChem:100032DTXCID60103127

Show more names

RARECHEM AL BO 14642-Carboxy-5-nitroanisole2-Methoxy-4-nitrobenzoid acid2-Methoxy-4-nitrobenzoic acid 98%JRH-04203, 2-Methoxy-4-nitrobenzoic acid, 97%

219-998-6MFCD002165732-methoxy-4-nitro-benzoic acidUNII-A9NZE47P3MCL89882-Methoxy-4-nitrobenzoic acid, 98%AS-11476EN300-104290

Database identifiers

CAS: 2597-56-0
PubChem CID: 75776
DTXSID: DTXSID20180636
UNII: A9NZE47P3M
EC Number: 219-998-6
Nikkaji: J192.108H

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 92.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 236

Physicochemical properties

Melting point: 146 · 146-148 °C (lit.)
Boiling point: 390.9 · 390.9±27.0 °C(Predicted)
Density: 1.43 · 1.430±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
solubility: Acetic Acid, Methanol
form: Solid
pka: 3.13 · 3.13±0.13(Predicted)
color: White to Off-White
InChI: 1S/C8H7NO5/c1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: KPJXEWJRJKEOCD-UHFFFAOYSA-N
SMILES: COc1cc(ccc1C(O)=O)[N+]([O-])=O
CAS DataBase Reference: 2597 · 2597-56-0(CAS DataBase Reference)
FDA UNII: 9 NZE47P3M · A9NZE47P3M
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 302 · P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 29189900 · 29189900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29189900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P302+P352-P305+P351+P338

Chemistry & industry

Applications · 3 items

Uses2-Methoxy-4-nitrobenzoic Acid (cas# 2597-56-0) is a compound useful in organic synthesis.

Uses2-Methoxy-4-nitrobenzoic acid may be used as a starting material in the following syntheses:2-Methoxy-4-nitrobenzamide, a nitroamide derivative.4-Amino-2-methoxybenzamide, an aminobenzamide derivative.N,2-Dimethoxy-N-methyl-4-nitrobenzamide, a Weinreb amide derivative.1-(2-Methoxy-4-nitrophenyl)-5-methylhex-2-yn-1-one, a ynone derivative.2,5-Constrained piperidine derivative, a potential CCR3 (Chemokine (C-C Motif) Receptor 3) antagonist.

General Description2-Methoxy-4-nitrobenzoic acid is an alkoxybenzoic acid derivative. It has been reported to be synthesized by reacting 2-hydroxy-4-nitrobenzoic acid with methyl iodide and characterized by 1H and 13C-NMR spectra.